Fluorine in PDB 5qfl: Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_FMOMB000206A
Enzymatic activity of Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_FMOMB000206A
All present enzymatic activity of Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_FMOMB000206A:
3.1.3.48;
Protein crystallography data
The structure of Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_FMOMB000206A, PDB code: 5qfl
was solved by
D.A.Keedy,
Z.B.Hill,
J.T.Biel,
E.Kang,
T.J.Rettenmaier,
J.Brandao-Neto,
F.Von Delft,
J.A.Wells,
J.S.Fraser,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
|
Resolution Low / High (Å)
|
62.98 /
1.82
|
|
Space group
|
P 31 2 1
|
|
Cell size a, b, c (Å), α, β, γ (°)
|
90.069,
90.069,
106.764,
90.00,
90.00,
120.00
|
|
R / Rfree (%)
|
18.5 /
21.4
|
Fluorine Binding Sites:
Pages:
>>> Page 1 <<<
Page 2, Binding sites: 11 -
12;
Binding sites:
The binding sites of Fluorine atom in the Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_FMOMB000206A
(pdb code 5qfl). This binding sites where shown within
5.0 Angstroms radius around Fluorine atom.
In total 12 binding sites of Fluorine where determined in the
Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_FMOMB000206A, PDB code: 5qfl:
Jump to Fluorine binding site number:
1;
2;
3;
4;
5;
6;
7;
8;
9;
10;
Fluorine binding site 1 out
of 12 in 5qfl
Go back to
Fluorine Binding Sites List in 5qfl
Fluorine binding site 1 out
of 12 in the Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_FMOMB000206A
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 1 of Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_FMOMB000206A within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F401
b:42.7
occ:0.15
|
F01
|
A:JOM401
|
0.0
|
42.7
|
0.1
|
|
F01
|
A:JOM401
|
0.0
|
42.7
|
0.1
|
|
C02
|
A:JOM401
|
1.4
|
37.5
|
0.1
|
|
C02
|
A:JOM401
|
1.4
|
37.5
|
0.1
|
|
HG3
|
A:GLU170
|
2.1
|
48.9
|
0.3
|
|
HG3
|
A:GLU170
|
2.1
|
48.9
|
0.3
|
|
F04
|
A:JOM401
|
2.1
|
29.2
|
0.1
|
|
F04
|
A:JOM401
|
2.1
|
29.2
|
0.1
|
|
F03
|
A:JOM401
|
2.2
|
42.3
|
0.1
|
|
F03
|
A:JOM401
|
2.2
|
42.3
|
0.1
|
|
C05
|
A:JOM401
|
2.4
|
29.9
|
0.1
|
|
C05
|
A:JOM401
|
2.4
|
29.9
|
0.1
|
|
HG2
|
A:GLN157
|
2.6
|
20.2
|
0.1
|
|
HG2
|
A:GLN157
|
2.6
|
20.2
|
0.1
|
|
HG3
|
A:GLU170
|
2.7
|
41.0
|
0.1
|
|
HG3
|
A:GLU170
|
2.7
|
41.0
|
0.1
|
|
CG
|
A:GLU170
|
2.9
|
40.8
|
0.3
|
|
CG
|
A:GLU170
|
2.9
|
40.8
|
0.3
|
|
HG13
|
A:ILE145
|
3.0
|
39.4
|
0.3
|
|
HG13
|
A:ILE145
|
3.0
|
39.4
|
0.3
|
|
H061
|
A:JOM401
|
3.1
|
43.1
|
0.1
|
|
H061
|
A:JOM401
|
3.1
|
43.1
|
0.1
|
|
HG3
|
A:GLN157
|
3.1
|
20.2
|
0.1
|
|
HG3
|
A:GLN157
|
3.1
|
20.2
|
0.1
|
|
C06
|
A:JOM401
|
3.2
|
35.9
|
0.1
|
|
C06
|
A:JOM401
|
3.2
|
35.9
|
0.1
|
|
HB3
|
A:GLN157
|
3.2
|
33.3
|
0.3
|
|
HB3
|
A:GLN157
|
3.2
|
33.3
|
0.3
|
|
CG
|
A:GLN157
|
3.2
|
16.9
|
0.1
|
|
CG
|
A:GLN157
|
3.2
|
16.9
|
0.1
|
|
HB2
|
A:GLU170
|
3.3
|
40.3
|
0.3
|
|
HB2
|
A:GLU170
|
3.3
|
40.3
|
0.3
|
|
HE22
|
A:GLN157
|
3.4
|
31.2
|
0.1
|
|
HE22
|
A:GLN157
|
3.4
|
31.2
|
0.1
|
|
CD
|
A:GLU170
|
3.4
|
62.0
|
0.3
|
|
CD
|
A:GLU170
|
3.4
|
62.0
|
0.3
|
|
HG22
|
A:ILE145
|
3.4
|
42.1
|
0.3
|
|
HG22
|
A:ILE145
|
3.4
|
42.1
|
0.3
|
|
HG13
|
A:ILE145
|
3.4
|
42.5
|
0.1
|
|
HG13
|
A:ILE145
|
3.4
|
42.5
|
0.1
|
|
HB2
|
A:GLU170
|
3.4
|
43.8
|
0.1
|
|
HB2
|
A:GLU170
|
3.4
|
43.8
|
0.1
|
|
C17
|
A:JOM401
|
3.5
|
24.2
|
0.1
|
|
C17
|
A:JOM401
|
3.5
|
24.2
|
0.1
|
|
CG
|
A:GLU170
|
3.5
|
34.1
|
0.1
|
|
CG
|
A:GLU170
|
3.5
|
34.1
|
0.1
|
|
HG22
|
A:ILE145
|
3.5
|
38.4
|
0.1
|
|
HG22
|
A:ILE145
|
3.5
|
38.4
|
0.1
|
|
CB
|
A:GLU170
|
3.6
|
33.6
|
0.3
|
|
CB
|
A:GLU170
|
3.6
|
33.6
|
0.3
|
|
OE1
|
A:GLU170
|
3.6
|
97.4
|
0.3
|
|
OE1
|
A:GLU170
|
3.6
|
97.4
|
0.3
|
|
HA
|
A:GLU170
|
3.6
|
43.3
|
0.1
|
|
HA
|
A:GLU170
|
3.6
|
43.3
|
0.1
|
|
HA
|
A:GLU170
|
3.6
|
38.0
|
0.3
|
|
HA
|
A:GLU170
|
3.6
|
38.0
|
0.3
|
|
H171
|
A:JOM401
|
3.6
|
29.1
|
0.1
|
|
H171
|
A:JOM401
|
3.6
|
29.1
|
0.1
|
|
HG2
|
A:GLU170
|
3.7
|
48.9
|
0.3
|
|
HG2
|
A:GLU170
|
3.7
|
48.9
|
0.3
|
|
O
|
A:LEU158
|
3.7
|
33.5
|
0.1
|
|
O
|
A:LEU158
|
3.7
|
33.5
|
0.1
|
|
O
|
A:LEU158
|
3.7
|
28.2
|
0.3
|
|
O
|
A:LEU158
|
3.7
|
28.2
|
0.3
|
|
NE2
|
A:GLN157
|
3.7
|
26.0
|
0.1
|
|
NE2
|
A:GLN157
|
3.7
|
26.0
|
0.1
|
|
CD
|
A:GLN157
|
3.8
|
44.0
|
0.1
|
|
CD
|
A:GLN157
|
3.8
|
44.0
|
0.1
|
|
HB
|
A:ILE145
|
3.8
|
32.5
|
0.1
|
|
HB
|
A:ILE145
|
3.8
|
32.5
|
0.1
|
|
CB
|
A:GLU170
|
3.9
|
36.5
|
0.1
|
|
CB
|
A:GLU170
|
3.9
|
36.5
|
0.1
|
|
HB
|
A:ILE145
|
3.9
|
32.0
|
0.3
|
|
HB
|
A:ILE145
|
3.9
|
32.0
|
0.3
|
|
CG1
|
A:ILE145
|
3.9
|
32.9
|
0.3
|
|
CG1
|
A:ILE145
|
3.9
|
32.9
|
0.3
|
|
OE2
|
A:GLU170
|
4.0
|
46.9
|
0.1
|
|
OE2
|
A:GLU170
|
4.0
|
46.9
|
0.1
|
|
CD
|
A:GLU170
|
4.1
|
46.9
|
0.1
|
|
CD
|
A:GLU170
|
4.1
|
46.9
|
0.1
|
|
OE2
|
A:GLU170
|
4.1
|
48.6
|
0.3
|
|
OE2
|
A:GLU170
|
4.1
|
48.6
|
0.3
|
|
CB
|
A:GLN157
|
4.1
|
27.8
|
0.3
|
|
CB
|
A:GLN157
|
4.1
|
27.8
|
0.3
|
|
HB2
|
A:GLU159
|
4.2
|
42.0
|
0.1
|
|
HB2
|
A:GLU159
|
4.2
|
42.0
|
0.1
|
|
CA
|
A:GLU170
|
4.2
|
31.7
|
0.3
|
|
CA
|
A:GLU170
|
4.2
|
31.7
|
0.3
|
|
CG2
|
A:ILE145
|
4.2
|
35.1
|
0.3
|
|
CG2
|
A:ILE145
|
4.2
|
35.1
|
0.3
|
|
CB
|
A:ILE145
|
4.2
|
26.7
|
0.3
|
|
CB
|
A:ILE145
|
4.2
|
26.7
|
0.3
|
|
CA
|
A:GLU170
|
4.3
|
36.1
|
0.1
|
|
CA
|
A:GLU170
|
4.3
|
36.1
|
0.1
|
|
HG12
|
A:ILE145
|
4.3
|
39.4
|
0.3
|
|
HG12
|
A:ILE145
|
4.3
|
39.4
|
0.3
|
|
CG1
|
A:ILE145
|
4.3
|
35.4
|
0.1
|
|
CG1
|
A:ILE145
|
4.3
|
35.4
|
0.1
|
|
HB2
|
A:GLU159
|
4.3
|
40.2
|
0.3
|
|
HB2
|
A:GLU159
|
4.3
|
40.2
|
0.3
|
|
HG2
|
A:GLU170
|
4.3
|
41.0
|
0.1
|
|
HG2
|
A:GLU170
|
4.3
|
41.0
|
0.1
|
|
C
|
A:LEU158
|
4.3
|
31.6
|
0.3
|
|
C
|
A:LEU158
|
4.3
|
31.6
|
0.3
|
|
C
|
A:LEU158
|
4.3
|
27.8
|
0.1
|
|
C
|
A:LEU158
|
4.3
|
27.8
|
0.1
|
|
CG2
|
A:ILE145
|
4.3
|
32.0
|
0.1
|
|
CG2
|
A:ILE145
|
4.3
|
32.0
|
0.1
|
|
CB
|
A:ILE145
|
4.3
|
27.1
|
0.1
|
|
CB
|
A:ILE145
|
4.3
|
27.1
|
0.1
|
|
HE21
|
A:GLN157
|
4.4
|
31.2
|
0.1
|
|
HE21
|
A:GLN157
|
4.4
|
31.2
|
0.1
|
|
HA
|
A:GLU159
|
4.4
|
40.1
|
0.1
|
|
HA
|
A:GLU159
|
4.4
|
40.1
|
0.1
|
|
HB2
|
A:GLN157
|
4.4
|
33.3
|
0.3
|
|
HB2
|
A:GLN157
|
4.4
|
33.3
|
0.3
|
|
HB3
|
A:GLU170
|
4.5
|
40.3
|
0.3
|
|
HB3
|
A:GLU170
|
4.5
|
40.3
|
0.3
|
|
C07
|
A:JOM401
|
4.5
|
28.6
|
0.1
|
|
C07
|
A:JOM401
|
4.5
|
28.7
|
0.1
|
|
HA
|
A:GLU159
|
4.5
|
38.5
|
0.3
|
|
HA
|
A:GLU159
|
4.5
|
38.5
|
0.3
|
|
H
|
A:ILE171
|
4.5
|
39.5
|
0.1
|
|
H
|
A:ILE171
|
4.5
|
39.5
|
0.1
|
|
H
|
A:LEU158
|
4.5
|
27.1
|
0.3
|
|
H
|
A:LEU158
|
4.5
|
27.1
|
0.3
|
|
CB
|
A:GLN157
|
4.5
|
30.7
|
0.1
|
|
CB
|
A:GLN157
|
4.5
|
30.7
|
0.1
|
|
CD
|
A:GLN157
|
4.6
|
71.2
|
0.3
|
|
CD
|
A:GLN157
|
4.6
|
71.2
|
0.3
|
|
N
|
A:LEU158
|
4.6
|
22.6
|
0.3
|
|
N
|
A:LEU158
|
4.6
|
22.6
|
0.3
|
|
H
|
A:ILE171
|
4.6
|
32.3
|
0.3
|
|
H
|
A:ILE171
|
4.6
|
32.3
|
0.3
|
|
OE1
|
A:GLN157
|
4.7
|
34.1
|
0.1
|
|
OE1
|
A:GLN157
|
4.7
|
34.1
|
0.1
|
|
HG21
|
A:ILE145
|
4.7
|
38.4
|
0.1
|
|
HG21
|
A:ILE145
|
4.7
|
38.4
|
0.1
|
|
C16
|
A:JOM401
|
4.7
|
21.8
|
0.1
|
|
C16
|
A:JOM401
|
4.7
|
21.8
|
0.1
|
|
NE2
|
A:GLN157
|
4.7
|
57.2
|
0.3
|
|
NE2
|
A:GLN157
|
4.7
|
57.2
|
0.3
|
|
HG21
|
A:ILE145
|
4.7
|
42.1
|
0.3
|
|
HG21
|
A:ILE145
|
4.7
|
42.1
|
0.3
|
|
N
|
A:LEU158
|
4.7
|
30.0
|
0.1
|
|
N
|
A:LEU158
|
4.7
|
30.0
|
0.1
|
|
C
|
A:GLN157
|
4.7
|
30.6
|
0.1
|
|
C
|
A:GLN157
|
4.7
|
30.6
|
0.1
|
|
C
|
A:GLN157
|
4.8
|
35.0
|
0.3
|
|
C
|
A:GLN157
|
4.8
|
35.0
|
0.3
|
|
HB3
|
A:GLU170
|
4.8
|
43.8
|
0.1
|
|
HB3
|
A:GLU170
|
4.8
|
43.8
|
0.1
|
|
OE1
|
A:GLN157
|
4.8
|
45.5
|
0.3
|
|
OE1
|
A:GLN157
|
4.8
|
45.5
|
0.3
|
|
HG12
|
A:ILE145
|
4.8
|
42.5
|
0.1
|
|
HG12
|
A:ILE145
|
4.8
|
42.5
|
0.1
|
|
N
|
A:GLU159
|
4.8
|
26.3
|
0.3
|
|
N
|
A:GLU159
|
4.8
|
26.3
|
0.3
|
|
HE22
|
A:GLN157
|
4.8
|
68.7
|
0.3
|
|
HE22
|
A:GLN157
|
4.8
|
68.7
|
0.3
|
|
HG23
|
A:ILE145
|
4.8
|
42.1
|
0.3
|
|
HG23
|
A:ILE145
|
4.8
|
42.1
|
0.3
|
|
CG
|
A:GLN157
|
4.8
|
33.0
|
0.3
|
|
CG
|
A:GLN157
|
4.8
|
33.0
|
0.3
|
|
HB3
|
A:GLN157
|
4.8
|
36.9
|
0.1
|
|
HB3
|
A:GLN157
|
4.8
|
36.9
|
0.1
|
|
HE21
|
A:GLN157
|
4.9
|
68.7
|
0.3
|
|
HE21
|
A:GLN157
|
4.9
|
68.7
|
0.3
|
|
H
|
A:LEU158
|
4.9
|
36.0
|
0.1
|
|
H
|
A:LEU158
|
4.9
|
36.0
|
0.1
|
|
HG2
|
A:GLN157
|
4.9
|
39.5
|
0.3
|
|
HG2
|
A:GLN157
|
4.9
|
39.5
|
0.3
|
|
N
|
A:GLU159
|
4.9
|
28.7
|
0.1
|
|
N
|
A:GLU159
|
4.9
|
28.7
|
0.1
|
|
CA
|
A:GLN157
|
4.9
|
24.5
|
0.3
|
|
CA
|
A:GLN157
|
4.9
|
24.5
|
0.3
|
|
HA
|
A:GLN157
|
4.9
|
29.4
|
0.3
|
|
HA
|
A:GLN157
|
4.9
|
29.4
|
0.3
|
|
CD1
|
A:ILE145
|
5.0
|
38.6
|
0.3
|
|
CD1
|
A:ILE145
|
5.0
|
38.6
|
0.3
|
|
HD11
|
A:ILE145
|
5.0
|
46.4
|
0.3
|
|
HD11
|
A:ILE145
|
5.0
|
46.4
|
0.3
|
|
CB
|
A:GLU159
|
5.0
|
35.0
|
0.1
|
|
CB
|
A:GLU159
|
5.0
|
35.0
|
0.1
|
|
CA
|
A:GLU159
|
5.0
|
33.4
|
0.1
|
|
CA
|
A:GLU159
|
5.0
|
33.4
|
0.1
|
|
CA
|
A:GLU159
|
5.0
|
32.0
|
0.3
|
|
CA
|
A:GLU159
|
5.0
|
32.0
|
0.3
|
|
HA
|
A:GLN157
|
5.0
|
30.3
|
0.1
|
|
HA
|
A:GLN157
|
5.0
|
30.3
|
0.1
|
|
HD11
|
A:ILE145
|
5.0
|
42.2
|
0.1
|
|
HD11
|
A:ILE145
|
5.0
|
42.2
|
0.1
|
|
Fluorine binding site 2 out
of 12 in 5qfl
Go back to
Fluorine Binding Sites List in 5qfl
Fluorine binding site 2 out
of 12 in the Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_FMOMB000206A
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 2 of Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_FMOMB000206A within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F401
b:42.7
occ:0.15
|
F01
|
A:JOM401
|
0.0
|
42.7
|
0.1
|
|
F01
|
A:JOM401
|
0.0
|
42.7
|
0.1
|
|
C02
|
A:JOM401
|
1.4
|
37.5
|
0.1
|
|
C02
|
A:JOM401
|
1.4
|
37.5
|
0.1
|
|
HG3
|
A:GLU170
|
2.1
|
48.9
|
0.3
|
|
HG3
|
A:GLU170
|
2.1
|
48.9
|
0.3
|
|
F04
|
A:JOM401
|
2.1
|
29.2
|
0.1
|
|
F04
|
A:JOM401
|
2.1
|
29.2
|
0.1
|
|
F03
|
A:JOM401
|
2.2
|
42.3
|
0.1
|
|
F03
|
A:JOM401
|
2.2
|
42.3
|
0.1
|
|
C05
|
A:JOM401
|
2.4
|
29.9
|
0.1
|
|
C05
|
A:JOM401
|
2.4
|
29.9
|
0.1
|
|
HG2
|
A:GLN157
|
2.6
|
20.2
|
0.1
|
|
HG2
|
A:GLN157
|
2.6
|
20.2
|
0.1
|
|
HG3
|
A:GLU170
|
2.7
|
41.0
|
0.1
|
|
HG3
|
A:GLU170
|
2.7
|
41.0
|
0.1
|
|
CG
|
A:GLU170
|
2.9
|
40.8
|
0.3
|
|
CG
|
A:GLU170
|
2.9
|
40.8
|
0.3
|
|
HG13
|
A:ILE145
|
3.0
|
39.4
|
0.3
|
|
HG13
|
A:ILE145
|
3.0
|
39.4
|
0.3
|
|
H061
|
A:JOM401
|
3.1
|
43.1
|
0.1
|
|
H061
|
A:JOM401
|
3.1
|
43.1
|
0.1
|
|
HG3
|
A:GLN157
|
3.1
|
20.2
|
0.1
|
|
HG3
|
A:GLN157
|
3.1
|
20.2
|
0.1
|
|
C06
|
A:JOM401
|
3.2
|
35.9
|
0.1
|
|
C06
|
A:JOM401
|
3.2
|
35.9
|
0.1
|
|
HB3
|
A:GLN157
|
3.2
|
33.3
|
0.3
|
|
HB3
|
A:GLN157
|
3.2
|
33.3
|
0.3
|
|
CG
|
A:GLN157
|
3.2
|
16.9
|
0.1
|
|
CG
|
A:GLN157
|
3.2
|
16.9
|
0.1
|
|
HB2
|
A:GLU170
|
3.3
|
40.3
|
0.3
|
|
HB2
|
A:GLU170
|
3.3
|
40.3
|
0.3
|
|
HE22
|
A:GLN157
|
3.4
|
31.2
|
0.1
|
|
HE22
|
A:GLN157
|
3.4
|
31.2
|
0.1
|
|
CD
|
A:GLU170
|
3.4
|
62.0
|
0.3
|
|
CD
|
A:GLU170
|
3.4
|
62.0
|
0.3
|
|
HG22
|
A:ILE145
|
3.4
|
42.1
|
0.3
|
|
HG22
|
A:ILE145
|
3.4
|
42.1
|
0.3
|
|
HG13
|
A:ILE145
|
3.4
|
42.5
|
0.1
|
|
HG13
|
A:ILE145
|
3.4
|
42.5
|
0.1
|
|
HB2
|
A:GLU170
|
3.4
|
43.8
|
0.1
|
|
HB2
|
A:GLU170
|
3.4
|
43.8
|
0.1
|
|
C17
|
A:JOM401
|
3.5
|
24.2
|
0.1
|
|
C17
|
A:JOM401
|
3.5
|
24.2
|
0.1
|
|
CG
|
A:GLU170
|
3.5
|
34.1
|
0.1
|
|
CG
|
A:GLU170
|
3.5
|
34.1
|
0.1
|
|
HG22
|
A:ILE145
|
3.5
|
38.4
|
0.1
|
|
HG22
|
A:ILE145
|
3.5
|
38.4
|
0.1
|
|
CB
|
A:GLU170
|
3.6
|
33.6
|
0.3
|
|
CB
|
A:GLU170
|
3.6
|
33.6
|
0.3
|
|
OE1
|
A:GLU170
|
3.6
|
97.4
|
0.3
|
|
OE1
|
A:GLU170
|
3.6
|
97.4
|
0.3
|
|
HA
|
A:GLU170
|
3.6
|
43.3
|
0.1
|
|
HA
|
A:GLU170
|
3.6
|
43.3
|
0.1
|
|
HA
|
A:GLU170
|
3.6
|
38.0
|
0.3
|
|
HA
|
A:GLU170
|
3.6
|
38.0
|
0.3
|
|
H171
|
A:JOM401
|
3.6
|
29.1
|
0.1
|
|
H171
|
A:JOM401
|
3.6
|
29.1
|
0.1
|
|
HG2
|
A:GLU170
|
3.7
|
48.9
|
0.3
|
|
HG2
|
A:GLU170
|
3.7
|
48.9
|
0.3
|
|
O
|
A:LEU158
|
3.7
|
33.5
|
0.1
|
|
O
|
A:LEU158
|
3.7
|
33.5
|
0.1
|
|
O
|
A:LEU158
|
3.7
|
28.2
|
0.3
|
|
O
|
A:LEU158
|
3.7
|
28.2
|
0.3
|
|
NE2
|
A:GLN157
|
3.7
|
26.0
|
0.1
|
|
NE2
|
A:GLN157
|
3.7
|
26.0
|
0.1
|
|
CD
|
A:GLN157
|
3.8
|
44.0
|
0.1
|
|
CD
|
A:GLN157
|
3.8
|
44.0
|
0.1
|
|
HB
|
A:ILE145
|
3.8
|
32.5
|
0.1
|
|
HB
|
A:ILE145
|
3.8
|
32.5
|
0.1
|
|
CB
|
A:GLU170
|
3.9
|
36.5
|
0.1
|
|
CB
|
A:GLU170
|
3.9
|
36.5
|
0.1
|
|
HB
|
A:ILE145
|
3.9
|
32.0
|
0.3
|
|
HB
|
A:ILE145
|
3.9
|
32.0
|
0.3
|
|
CG1
|
A:ILE145
|
3.9
|
32.9
|
0.3
|
|
CG1
|
A:ILE145
|
3.9
|
32.9
|
0.3
|
|
OE2
|
A:GLU170
|
4.0
|
46.9
|
0.1
|
|
OE2
|
A:GLU170
|
4.0
|
46.9
|
0.1
|
|
CD
|
A:GLU170
|
4.1
|
46.9
|
0.1
|
|
CD
|
A:GLU170
|
4.1
|
46.9
|
0.1
|
|
OE2
|
A:GLU170
|
4.1
|
48.6
|
0.3
|
|
OE2
|
A:GLU170
|
4.1
|
48.6
|
0.3
|
|
CB
|
A:GLN157
|
4.1
|
27.8
|
0.3
|
|
CB
|
A:GLN157
|
4.1
|
27.8
|
0.3
|
|
HB2
|
A:GLU159
|
4.2
|
42.0
|
0.1
|
|
HB2
|
A:GLU159
|
4.2
|
42.0
|
0.1
|
|
CA
|
A:GLU170
|
4.2
|
31.7
|
0.3
|
|
CA
|
A:GLU170
|
4.2
|
31.7
|
0.3
|
|
CG2
|
A:ILE145
|
4.2
|
35.1
|
0.3
|
|
CG2
|
A:ILE145
|
4.2
|
35.1
|
0.3
|
|
CB
|
A:ILE145
|
4.2
|
26.7
|
0.3
|
|
CB
|
A:ILE145
|
4.2
|
26.7
|
0.3
|
|
CA
|
A:GLU170
|
4.3
|
36.1
|
0.1
|
|
CA
|
A:GLU170
|
4.3
|
36.1
|
0.1
|
|
HG12
|
A:ILE145
|
4.3
|
39.4
|
0.3
|
|
HG12
|
A:ILE145
|
4.3
|
39.4
|
0.3
|
|
CG1
|
A:ILE145
|
4.3
|
35.4
|
0.1
|
|
CG1
|
A:ILE145
|
4.3
|
35.4
|
0.1
|
|
HB2
|
A:GLU159
|
4.3
|
40.2
|
0.3
|
|
HB2
|
A:GLU159
|
4.3
|
40.2
|
0.3
|
|
HG2
|
A:GLU170
|
4.3
|
41.0
|
0.1
|
|
HG2
|
A:GLU170
|
4.3
|
41.0
|
0.1
|
|
C
|
A:LEU158
|
4.3
|
31.6
|
0.3
|
|
C
|
A:LEU158
|
4.3
|
31.6
|
0.3
|
|
C
|
A:LEU158
|
4.3
|
27.8
|
0.1
|
|
C
|
A:LEU158
|
4.3
|
27.8
|
0.1
|
|
CG2
|
A:ILE145
|
4.3
|
32.0
|
0.1
|
|
CG2
|
A:ILE145
|
4.3
|
32.0
|
0.1
|
|
CB
|
A:ILE145
|
4.3
|
27.1
|
0.1
|
|
CB
|
A:ILE145
|
4.3
|
27.1
|
0.1
|
|
HE21
|
A:GLN157
|
4.4
|
31.2
|
0.1
|
|
HE21
|
A:GLN157
|
4.4
|
31.2
|
0.1
|
|
HA
|
A:GLU159
|
4.4
|
40.1
|
0.1
|
|
HA
|
A:GLU159
|
4.4
|
40.1
|
0.1
|
|
HB2
|
A:GLN157
|
4.4
|
33.3
|
0.3
|
|
HB2
|
A:GLN157
|
4.4
|
33.3
|
0.3
|
|
HB3
|
A:GLU170
|
4.5
|
40.3
|
0.3
|
|
HB3
|
A:GLU170
|
4.5
|
40.3
|
0.3
|
|
C07
|
A:JOM401
|
4.5
|
28.6
|
0.1
|
|
C07
|
A:JOM401
|
4.5
|
28.7
|
0.1
|
|
HA
|
A:GLU159
|
4.5
|
38.5
|
0.3
|
|
HA
|
A:GLU159
|
4.5
|
38.5
|
0.3
|
|
H
|
A:ILE171
|
4.5
|
39.5
|
0.1
|
|
H
|
A:ILE171
|
4.5
|
39.5
|
0.1
|
|
H
|
A:LEU158
|
4.5
|
27.1
|
0.3
|
|
H
|
A:LEU158
|
4.5
|
27.1
|
0.3
|
|
CB
|
A:GLN157
|
4.5
|
30.7
|
0.1
|
|
CB
|
A:GLN157
|
4.5
|
30.7
|
0.1
|
|
CD
|
A:GLN157
|
4.6
|
71.2
|
0.3
|
|
CD
|
A:GLN157
|
4.6
|
71.2
|
0.3
|
|
N
|
A:LEU158
|
4.6
|
22.6
|
0.3
|
|
N
|
A:LEU158
|
4.6
|
22.6
|
0.3
|
|
H
|
A:ILE171
|
4.6
|
32.3
|
0.3
|
|
H
|
A:ILE171
|
4.6
|
32.3
|
0.3
|
|
OE1
|
A:GLN157
|
4.7
|
34.1
|
0.1
|
|
OE1
|
A:GLN157
|
4.7
|
34.1
|
0.1
|
|
HG21
|
A:ILE145
|
4.7
|
38.4
|
0.1
|
|
HG21
|
A:ILE145
|
4.7
|
38.4
|
0.1
|
|
C16
|
A:JOM401
|
4.7
|
21.8
|
0.1
|
|
C16
|
A:JOM401
|
4.7
|
21.8
|
0.1
|
|
NE2
|
A:GLN157
|
4.7
|
57.2
|
0.3
|
|
NE2
|
A:GLN157
|
4.7
|
57.2
|
0.3
|
|
HG21
|
A:ILE145
|
4.7
|
42.1
|
0.3
|
|
HG21
|
A:ILE145
|
4.7
|
42.1
|
0.3
|
|
N
|
A:LEU158
|
4.7
|
30.0
|
0.1
|
|
N
|
A:LEU158
|
4.7
|
30.0
|
0.1
|
|
C
|
A:GLN157
|
4.7
|
30.6
|
0.1
|
|
C
|
A:GLN157
|
4.7
|
30.6
|
0.1
|
|
C
|
A:GLN157
|
4.8
|
35.0
|
0.3
|
|
C
|
A:GLN157
|
4.8
|
35.0
|
0.3
|
|
HB3
|
A:GLU170
|
4.8
|
43.8
|
0.1
|
|
HB3
|
A:GLU170
|
4.8
|
43.8
|
0.1
|
|
OE1
|
A:GLN157
|
4.8
|
45.5
|
0.3
|
|
OE1
|
A:GLN157
|
4.8
|
45.5
|
0.3
|
|
HG12
|
A:ILE145
|
4.8
|
42.5
|
0.1
|
|
HG12
|
A:ILE145
|
4.8
|
42.5
|
0.1
|
|
N
|
A:GLU159
|
4.8
|
26.3
|
0.3
|
|
N
|
A:GLU159
|
4.8
|
26.3
|
0.3
|
|
HE22
|
A:GLN157
|
4.8
|
68.7
|
0.3
|
|
HE22
|
A:GLN157
|
4.8
|
68.7
|
0.3
|
|
HG23
|
A:ILE145
|
4.8
|
42.1
|
0.3
|
|
HG23
|
A:ILE145
|
4.8
|
42.1
|
0.3
|
|
CG
|
A:GLN157
|
4.8
|
33.0
|
0.3
|
|
CG
|
A:GLN157
|
4.8
|
33.0
|
0.3
|
|
HB3
|
A:GLN157
|
4.8
|
36.9
|
0.1
|
|
HB3
|
A:GLN157
|
4.8
|
36.9
|
0.1
|
|
HE21
|
A:GLN157
|
4.9
|
68.7
|
0.3
|
|
HE21
|
A:GLN157
|
4.9
|
68.7
|
0.3
|
|
H
|
A:LEU158
|
4.9
|
36.0
|
0.1
|
|
H
|
A:LEU158
|
4.9
|
36.0
|
0.1
|
|
HG2
|
A:GLN157
|
4.9
|
39.5
|
0.3
|
|
HG2
|
A:GLN157
|
4.9
|
39.5
|
0.3
|
|
N
|
A:GLU159
|
4.9
|
28.7
|
0.1
|
|
N
|
A:GLU159
|
4.9
|
28.7
|
0.1
|
|
CA
|
A:GLN157
|
4.9
|
24.5
|
0.3
|
|
CA
|
A:GLN157
|
4.9
|
24.5
|
0.3
|
|
HA
|
A:GLN157
|
4.9
|
29.4
|
0.3
|
|
HA
|
A:GLN157
|
4.9
|
29.4
|
0.3
|
|
CD1
|
A:ILE145
|
5.0
|
38.6
|
0.3
|
|
CD1
|
A:ILE145
|
5.0
|
38.6
|
0.3
|
|
HD11
|
A:ILE145
|
5.0
|
46.4
|
0.3
|
|
HD11
|
A:ILE145
|
5.0
|
46.4
|
0.3
|
|
CB
|
A:GLU159
|
5.0
|
35.0
|
0.1
|
|
CB
|
A:GLU159
|
5.0
|
35.0
|
0.1
|
|
CA
|
A:GLU159
|
5.0
|
33.4
|
0.1
|
|
CA
|
A:GLU159
|
5.0
|
33.4
|
0.1
|
|
CA
|
A:GLU159
|
5.0
|
32.0
|
0.3
|
|
CA
|
A:GLU159
|
5.0
|
32.0
|
0.3
|
|
HA
|
A:GLN157
|
5.0
|
30.3
|
0.1
|
|
HA
|
A:GLN157
|
5.0
|
30.3
|
0.1
|
|
HD11
|
A:ILE145
|
5.0
|
42.2
|
0.1
|
|
HD11
|
A:ILE145
|
5.0
|
42.2
|
0.1
|
|
Fluorine binding site 3 out
of 12 in 5qfl
Go back to
Fluorine Binding Sites List in 5qfl
Fluorine binding site 3 out
of 12 in the Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_FMOMB000206A
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 3 of Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_FMOMB000206A within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F401
b:42.3
occ:0.15
|
F03
|
A:JOM401
|
0.0
|
42.3
|
0.1
|
|
F03
|
A:JOM401
|
0.0
|
42.3
|
0.1
|
|
C02
|
A:JOM401
|
1.4
|
37.5
|
0.1
|
|
C02
|
A:JOM401
|
1.4
|
37.5
|
0.1
|
|
HB2
|
A:GLU170
|
2.0
|
40.3
|
0.3
|
|
HB2
|
A:GLU170
|
2.0
|
40.3
|
0.3
|
|
F04
|
A:JOM401
|
2.2
|
29.2
|
0.1
|
|
F04
|
A:JOM401
|
2.2
|
29.2
|
0.1
|
|
F01
|
A:JOM401
|
2.2
|
42.7
|
0.1
|
|
F01
|
A:JOM401
|
2.2
|
42.7
|
0.1
|
|
HB2
|
A:GLU170
|
2.2
|
43.8
|
0.1
|
|
HB2
|
A:GLU170
|
2.2
|
43.8
|
0.1
|
|
OE1
|
A:GLU170
|
2.4
|
97.4
|
0.3
|
|
OE1
|
A:GLU170
|
2.4
|
97.4
|
0.3
|
|
C05
|
A:JOM401
|
2.4
|
29.9
|
0.1
|
|
C05
|
A:JOM401
|
2.4
|
29.9
|
0.1
|
|
HG3
|
A:GLU170
|
2.6
|
48.9
|
0.3
|
|
HG3
|
A:GLU170
|
2.6
|
48.9
|
0.3
|
|
CB
|
A:GLU170
|
2.8
|
33.6
|
0.3
|
|
CB
|
A:GLU170
|
2.8
|
33.6
|
0.3
|
|
H061
|
A:JOM401
|
2.8
|
43.1
|
0.1
|
|
H061
|
A:JOM401
|
2.8
|
43.1
|
0.1
|
|
CG
|
A:GLU170
|
2.9
|
40.8
|
0.3
|
|
CG
|
A:GLU170
|
2.9
|
40.8
|
0.3
|
|
CD
|
A:GLU170
|
2.9
|
62.0
|
0.3
|
|
CD
|
A:GLU170
|
2.9
|
62.0
|
0.3
|
|
C06
|
A:JOM401
|
3.0
|
35.9
|
0.1
|
|
HG3
|
A:GLU170
|
3.0
|
41.0
|
0.1
|
|
HG3
|
A:GLU170
|
3.0
|
41.0
|
0.1
|
|
C06
|
A:JOM401
|
3.0
|
35.9
|
0.1
|
|
CB
|
A:GLU170
|
3.1
|
36.5
|
0.1
|
|
CB
|
A:GLU170
|
3.1
|
36.5
|
0.1
|
|
CG
|
A:GLU170
|
3.3
|
34.1
|
0.1
|
|
CG
|
A:GLU170
|
3.3
|
34.1
|
0.1
|
|
HB3
|
A:GLU170
|
3.4
|
40.3
|
0.3
|
|
HB3
|
A:GLU170
|
3.4
|
40.3
|
0.3
|
|
CD
|
A:GLU170
|
3.5
|
46.9
|
0.1
|
|
CD
|
A:GLU170
|
3.5
|
46.9
|
0.1
|
|
HA
|
A:GLU170
|
3.6
|
43.3
|
0.1
|
|
HA
|
A:GLU170
|
3.6
|
43.3
|
0.1
|
|
C17
|
A:JOM401
|
3.6
|
24.2
|
0.1
|
|
C17
|
A:JOM401
|
3.6
|
24.2
|
0.1
|
|
HA
|
A:GLU170
|
3.6
|
38.0
|
0.3
|
|
HA
|
A:GLU170
|
3.6
|
38.0
|
0.3
|
|
HB3
|
A:GLU170
|
3.7
|
43.8
|
0.1
|
|
HB3
|
A:GLU170
|
3.7
|
43.8
|
0.1
|
|
CA
|
A:GLU170
|
3.8
|
31.7
|
0.3
|
|
CA
|
A:GLU170
|
3.8
|
31.7
|
0.3
|
|
HG2
|
A:GLU170
|
3.8
|
48.9
|
0.3
|
|
HG2
|
A:GLU170
|
3.8
|
48.9
|
0.3
|
|
H171
|
A:JOM401
|
3.9
|
29.1
|
0.1
|
|
H171
|
A:JOM401
|
3.9
|
29.1
|
0.1
|
|
CA
|
A:GLU170
|
3.9
|
36.1
|
0.1
|
|
CA
|
A:GLU170
|
3.9
|
36.1
|
0.1
|
|
OE2
|
A:GLU170
|
3.9
|
46.9
|
0.1
|
|
OE2
|
A:GLU170
|
3.9
|
46.9
|
0.1
|
|
OE1
|
A:GLU170
|
4.0
|
32.8
|
0.1
|
|
OE1
|
A:GLU170
|
4.0
|
32.8
|
0.1
|
|
OE2
|
A:GLU170
|
4.0
|
48.6
|
0.3
|
|
OE2
|
A:GLU170
|
4.0
|
48.6
|
0.3
|
|
HE22
|
A:GLN157
|
4.1
|
31.2
|
0.1
|
|
HE22
|
A:GLN157
|
4.1
|
31.2
|
0.1
|
|
HG2
|
A:GLU170
|
4.3
|
41.0
|
0.1
|
|
HG2
|
A:GLU170
|
4.3
|
41.0
|
0.1
|
|
C07
|
A:JOM401
|
4.4
|
28.7
|
0.1
|
|
C07
|
A:JOM401
|
4.4
|
28.6
|
0.1
|
|
N
|
A:GLU170
|
4.4
|
27.6
|
0.3
|
|
N
|
A:GLU170
|
4.4
|
27.6
|
0.3
|
|
O
|
A:HOH519
|
4.4
|
56.1
|
1.0
|
|
N
|
A:GLU170
|
4.4
|
36.9
|
0.1
|
|
N
|
A:GLU170
|
4.4
|
36.9
|
0.1
|
|
H
|
A:GLU170
|
4.6
|
33.2
|
0.3
|
|
H
|
A:GLU170
|
4.6
|
33.2
|
0.3
|
|
HG2
|
A:GLN157
|
4.6
|
20.2
|
0.1
|
|
HG2
|
A:GLN157
|
4.6
|
20.2
|
0.1
|
|
NE2
|
A:GLN157
|
4.6
|
26.0
|
0.1
|
|
NE2
|
A:GLN157
|
4.6
|
26.0
|
0.1
|
|
HG13
|
A:ILE145
|
4.7
|
39.4
|
0.3
|
|
HG13
|
A:ILE145
|
4.7
|
39.4
|
0.3
|
|
HG3
|
A:GLN157
|
4.7
|
20.2
|
0.1
|
|
HG3
|
A:GLN157
|
4.7
|
20.2
|
0.1
|
|
H
|
A:GLU170
|
4.7
|
44.3
|
0.1
|
|
H
|
A:GLU170
|
4.7
|
44.3
|
0.1
|
|
C16
|
A:JOM401
|
4.8
|
21.8
|
0.1
|
|
C16
|
A:JOM401
|
4.8
|
21.8
|
0.1
|
|
HH12
|
A:ARG105
|
4.8
|
42.4
|
0.3
|
|
HG22
|
A:ILE145
|
4.9
|
42.1
|
0.3
|
|
HG22
|
A:ILE145
|
4.9
|
42.1
|
0.3
|
|
HG22
|
A:ILE145
|
5.0
|
38.4
|
0.1
|
|
HG22
|
A:ILE145
|
5.0
|
38.4
|
0.1
|
|
HE21
|
A:GLN157
|
5.0
|
31.2
|
0.1
|
|
HE21
|
A:GLN157
|
5.0
|
31.2
|
0.1
|
|
Fluorine binding site 4 out
of 12 in 5qfl
Go back to
Fluorine Binding Sites List in 5qfl
Fluorine binding site 4 out
of 12 in the Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_FMOMB000206A
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 4 of Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_FMOMB000206A within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F401
b:42.3
occ:0.15
|
F03
|
A:JOM401
|
0.0
|
42.3
|
0.1
|
|
F03
|
A:JOM401
|
0.0
|
42.3
|
0.1
|
|
C02
|
A:JOM401
|
1.4
|
37.5
|
0.1
|
|
C02
|
A:JOM401
|
1.4
|
37.5
|
0.1
|
|
HB2
|
A:GLU170
|
2.0
|
40.3
|
0.3
|
|
HB2
|
A:GLU170
|
2.0
|
40.3
|
0.3
|
|
F04
|
A:JOM401
|
2.2
|
29.2
|
0.1
|
|
F04
|
A:JOM401
|
2.2
|
29.2
|
0.1
|
|
F01
|
A:JOM401
|
2.2
|
42.7
|
0.1
|
|
F01
|
A:JOM401
|
2.2
|
42.7
|
0.1
|
|
HB2
|
A:GLU170
|
2.2
|
43.8
|
0.1
|
|
HB2
|
A:GLU170
|
2.2
|
43.8
|
0.1
|
|
OE1
|
A:GLU170
|
2.4
|
97.4
|
0.3
|
|
OE1
|
A:GLU170
|
2.4
|
97.4
|
0.3
|
|
C05
|
A:JOM401
|
2.4
|
29.9
|
0.1
|
|
C05
|
A:JOM401
|
2.4
|
29.9
|
0.1
|
|
HG3
|
A:GLU170
|
2.6
|
48.9
|
0.3
|
|
HG3
|
A:GLU170
|
2.6
|
48.9
|
0.3
|
|
CB
|
A:GLU170
|
2.8
|
33.6
|
0.3
|
|
CB
|
A:GLU170
|
2.8
|
33.6
|
0.3
|
|
H061
|
A:JOM401
|
2.8
|
43.1
|
0.1
|
|
H061
|
A:JOM401
|
2.8
|
43.1
|
0.1
|
|
CG
|
A:GLU170
|
2.9
|
40.8
|
0.3
|
|
CG
|
A:GLU170
|
2.9
|
40.8
|
0.3
|
|
CD
|
A:GLU170
|
2.9
|
62.0
|
0.3
|
|
CD
|
A:GLU170
|
2.9
|
62.0
|
0.3
|
|
C06
|
A:JOM401
|
3.0
|
35.9
|
0.1
|
|
HG3
|
A:GLU170
|
3.0
|
41.0
|
0.1
|
|
HG3
|
A:GLU170
|
3.0
|
41.0
|
0.1
|
|
C06
|
A:JOM401
|
3.0
|
35.9
|
0.1
|
|
CB
|
A:GLU170
|
3.1
|
36.5
|
0.1
|
|
CB
|
A:GLU170
|
3.1
|
36.5
|
0.1
|
|
CG
|
A:GLU170
|
3.3
|
34.1
|
0.1
|
|
CG
|
A:GLU170
|
3.3
|
34.1
|
0.1
|
|
HB3
|
A:GLU170
|
3.4
|
40.3
|
0.3
|
|
HB3
|
A:GLU170
|
3.4
|
40.3
|
0.3
|
|
CD
|
A:GLU170
|
3.5
|
46.9
|
0.1
|
|
CD
|
A:GLU170
|
3.5
|
46.9
|
0.1
|
|
HA
|
A:GLU170
|
3.6
|
43.3
|
0.1
|
|
HA
|
A:GLU170
|
3.6
|
43.3
|
0.1
|
|
C17
|
A:JOM401
|
3.6
|
24.2
|
0.1
|
|
C17
|
A:JOM401
|
3.6
|
24.2
|
0.1
|
|
HA
|
A:GLU170
|
3.6
|
38.0
|
0.3
|
|
HA
|
A:GLU170
|
3.6
|
38.0
|
0.3
|
|
HB3
|
A:GLU170
|
3.7
|
43.8
|
0.1
|
|
HB3
|
A:GLU170
|
3.7
|
43.8
|
0.1
|
|
CA
|
A:GLU170
|
3.8
|
31.7
|
0.3
|
|
CA
|
A:GLU170
|
3.8
|
31.7
|
0.3
|
|
HG2
|
A:GLU170
|
3.8
|
48.9
|
0.3
|
|
HG2
|
A:GLU170
|
3.8
|
48.9
|
0.3
|
|
H171
|
A:JOM401
|
3.9
|
29.1
|
0.1
|
|
H171
|
A:JOM401
|
3.9
|
29.1
|
0.1
|
|
CA
|
A:GLU170
|
3.9
|
36.1
|
0.1
|
|
CA
|
A:GLU170
|
3.9
|
36.1
|
0.1
|
|
OE2
|
A:GLU170
|
3.9
|
46.9
|
0.1
|
|
OE2
|
A:GLU170
|
3.9
|
46.9
|
0.1
|
|
OE1
|
A:GLU170
|
4.0
|
32.8
|
0.1
|
|
OE1
|
A:GLU170
|
4.0
|
32.8
|
0.1
|
|
OE2
|
A:GLU170
|
4.0
|
48.6
|
0.3
|
|
OE2
|
A:GLU170
|
4.0
|
48.6
|
0.3
|
|
HE22
|
A:GLN157
|
4.1
|
31.2
|
0.1
|
|
HE22
|
A:GLN157
|
4.1
|
31.2
|
0.1
|
|
HG2
|
A:GLU170
|
4.3
|
41.0
|
0.1
|
|
HG2
|
A:GLU170
|
4.3
|
41.0
|
0.1
|
|
C07
|
A:JOM401
|
4.4
|
28.7
|
0.1
|
|
C07
|
A:JOM401
|
4.4
|
28.6
|
0.1
|
|
N
|
A:GLU170
|
4.4
|
27.6
|
0.3
|
|
N
|
A:GLU170
|
4.4
|
27.6
|
0.3
|
|
O
|
A:HOH519
|
4.4
|
56.1
|
1.0
|
|
N
|
A:GLU170
|
4.4
|
36.9
|
0.1
|
|
N
|
A:GLU170
|
4.4
|
36.9
|
0.1
|
|
H
|
A:GLU170
|
4.6
|
33.2
|
0.3
|
|
H
|
A:GLU170
|
4.6
|
33.2
|
0.3
|
|
HG2
|
A:GLN157
|
4.6
|
20.2
|
0.1
|
|
HG2
|
A:GLN157
|
4.6
|
20.2
|
0.1
|
|
NE2
|
A:GLN157
|
4.6
|
26.0
|
0.1
|
|
NE2
|
A:GLN157
|
4.6
|
26.0
|
0.1
|
|
HG13
|
A:ILE145
|
4.7
|
39.4
|
0.3
|
|
HG13
|
A:ILE145
|
4.7
|
39.4
|
0.3
|
|
HG3
|
A:GLN157
|
4.7
|
20.2
|
0.1
|
|
HG3
|
A:GLN157
|
4.7
|
20.2
|
0.1
|
|
H
|
A:GLU170
|
4.7
|
44.3
|
0.1
|
|
H
|
A:GLU170
|
4.7
|
44.3
|
0.1
|
|
C16
|
A:JOM401
|
4.8
|
21.8
|
0.1
|
|
C16
|
A:JOM401
|
4.8
|
21.8
|
0.1
|
|
HH12
|
A:ARG105
|
4.8
|
42.4
|
0.3
|
|
HG22
|
A:ILE145
|
4.9
|
42.1
|
0.3
|
|
HG22
|
A:ILE145
|
4.9
|
42.1
|
0.3
|
|
HG22
|
A:ILE145
|
5.0
|
38.4
|
0.1
|
|
HG22
|
A:ILE145
|
5.0
|
38.4
|
0.1
|
|
HE21
|
A:GLN157
|
5.0
|
31.2
|
0.1
|
|
HE21
|
A:GLN157
|
5.0
|
31.2
|
0.1
|
|
Fluorine binding site 5 out
of 12 in 5qfl
Go back to
Fluorine Binding Sites List in 5qfl
Fluorine binding site 5 out
of 12 in the Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_FMOMB000206A
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 5 of Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_FMOMB000206A within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F401
b:29.2
occ:0.15
|
F04
|
A:JOM401
|
0.0
|
29.2
|
0.1
|
|
F04
|
A:JOM401
|
0.0
|
29.2
|
0.1
|
|
C02
|
A:JOM401
|
1.4
|
37.5
|
0.1
|
|
C02
|
A:JOM401
|
1.4
|
37.5
|
0.1
|
|
F01
|
A:JOM401
|
2.1
|
42.7
|
0.1
|
|
F01
|
A:JOM401
|
2.1
|
42.7
|
0.1
|
|
F03
|
A:JOM401
|
2.2
|
42.3
|
0.1
|
|
F03
|
A:JOM401
|
2.2
|
42.3
|
0.1
|
|
C05
|
A:JOM401
|
2.4
|
29.9
|
0.1
|
|
C05
|
A:JOM401
|
2.4
|
29.9
|
0.1
|
|
H171
|
A:JOM401
|
2.5
|
29.1
|
0.1
|
|
H171
|
A:JOM401
|
2.5
|
29.1
|
0.1
|
|
C17
|
A:JOM401
|
2.8
|
24.2
|
0.1
|
|
C17
|
A:JOM401
|
2.8
|
24.2
|
0.1
|
|
HB2
|
A:GLU159
|
3.0
|
40.2
|
0.3
|
|
HB2
|
A:GLU159
|
3.0
|
40.2
|
0.3
|
|
HB2
|
A:GLU159
|
3.0
|
42.0
|
0.1
|
|
HB2
|
A:GLU159
|
3.0
|
42.0
|
0.1
|
|
HB2
|
A:GLU170
|
3.2
|
40.3
|
0.3
|
|
HB2
|
A:GLU170
|
3.2
|
40.3
|
0.3
|
|
HG13
|
A:ILE145
|
3.2
|
39.4
|
0.3
|
|
HG13
|
A:ILE145
|
3.2
|
39.4
|
0.3
|
|
HG3
|
A:GLU159
|
3.3
|
39.6
|
0.3
|
|
HG3
|
A:GLU159
|
3.3
|
39.6
|
0.3
|
|
HG3
|
A:GLU159
|
3.3
|
41.9
|
0.1
|
|
HG3
|
A:GLU159
|
3.3
|
41.9
|
0.1
|
|
HA
|
A:GLU170
|
3.3
|
38.0
|
0.3
|
|
HA
|
A:GLU170
|
3.3
|
38.0
|
0.3
|
|
HG3
|
A:GLU170
|
3.4
|
48.9
|
0.3
|
|
HG3
|
A:GLU170
|
3.4
|
48.9
|
0.3
|
|
HG13
|
A:ILE145
|
3.4
|
42.5
|
0.1
|
|
HG13
|
A:ILE145
|
3.4
|
42.5
|
0.1
|
|
HB2
|
A:GLU170
|
3.5
|
43.8
|
0.1
|
|
HB2
|
A:GLU170
|
3.5
|
43.8
|
0.1
|
|
HA
|
A:GLU159
|
3.5
|
40.1
|
0.1
|
|
HA
|
A:GLU159
|
3.5
|
40.1
|
0.1
|
|
HA
|
A:GLU170
|
3.5
|
43.3
|
0.1
|
|
HA
|
A:GLU170
|
3.5
|
43.3
|
0.1
|
|
HA
|
A:GLU159
|
3.5
|
38.5
|
0.3
|
|
HA
|
A:GLU159
|
3.5
|
38.5
|
0.3
|
|
CB
|
A:GLU159
|
3.7
|
33.5
|
0.3
|
|
CB
|
A:GLU159
|
3.7
|
33.5
|
0.3
|
|
CB
|
A:GLU159
|
3.7
|
35.0
|
0.1
|
|
CB
|
A:GLU159
|
3.7
|
35.0
|
0.1
|
|
C06
|
A:JOM401
|
3.7
|
35.9
|
0.1
|
|
C06
|
A:JOM401
|
3.7
|
35.9
|
0.1
|
|
CB
|
A:GLU170
|
3.8
|
33.6
|
0.3
|
|
CB
|
A:GLU170
|
3.8
|
33.6
|
0.3
|
|
CG
|
A:GLU159
|
3.9
|
34.9
|
0.1
|
|
CG
|
A:GLU159
|
3.9
|
34.9
|
0.1
|
|
CG
|
A:GLU159
|
4.0
|
33.0
|
0.3
|
|
CG
|
A:GLU159
|
4.0
|
33.0
|
0.3
|
|
CA
|
A:GLU170
|
4.0
|
31.7
|
0.3
|
|
CA
|
A:GLU170
|
4.0
|
31.7
|
0.3
|
|
CG
|
A:GLU170
|
4.0
|
40.8
|
0.3
|
|
CG
|
A:GLU170
|
4.0
|
40.8
|
0.3
|
|
O
|
A:LEU158
|
4.0
|
33.5
|
0.1
|
|
O
|
A:LEU158
|
4.0
|
33.5
|
0.1
|
|
O
|
A:LEU158
|
4.0
|
28.2
|
0.3
|
|
O
|
A:LEU158
|
4.0
|
28.2
|
0.3
|
|
HG3
|
A:GLU170
|
4.0
|
41.0
|
0.1
|
|
HG3
|
A:GLU170
|
4.0
|
41.0
|
0.1
|
|
CA
|
A:GLU159
|
4.0
|
32.0
|
0.3
|
|
CA
|
A:GLU159
|
4.0
|
32.0
|
0.3
|
|
H061
|
A:JOM401
|
4.1
|
43.1
|
0.1
|
|
H061
|
A:JOM401
|
4.1
|
43.1
|
0.1
|
|
CA
|
A:GLU159
|
4.1
|
33.4
|
0.1
|
|
CA
|
A:GLU159
|
4.1
|
33.4
|
0.1
|
|
CG1
|
A:ILE145
|
4.2
|
32.9
|
0.3
|
|
CG1
|
A:ILE145
|
4.2
|
32.9
|
0.3
|
|
CB
|
A:GLU170
|
4.2
|
36.5
|
0.1
|
|
CB
|
A:GLU170
|
4.2
|
36.5
|
0.1
|
|
OE2
|
A:GLU159
|
4.2
|
36.0
|
0.1
|
|
OE2
|
A:GLU159
|
4.2
|
36.0
|
0.1
|
|
CA
|
A:GLU170
|
4.2
|
36.1
|
0.1
|
|
CA
|
A:GLU170
|
4.2
|
36.1
|
0.1
|
|
HG22
|
A:ILE145
|
4.2
|
38.4
|
0.1
|
|
HG22
|
A:ILE145
|
4.2
|
38.4
|
0.1
|
|
C16
|
A:JOM401
|
4.2
|
21.8
|
0.1
|
|
C16
|
A:JOM401
|
4.2
|
21.8
|
0.1
|
|
O
|
A:HOH519
|
4.3
|
56.1
|
1.0
|
|
HG22
|
A:ILE145
|
4.4
|
42.1
|
0.3
|
|
HG22
|
A:ILE145
|
4.4
|
42.1
|
0.3
|
|
CG1
|
A:ILE145
|
4.4
|
35.4
|
0.1
|
|
CG1
|
A:ILE145
|
4.4
|
35.4
|
0.1
|
|
HD12
|
A:ILE145
|
4.4
|
46.4
|
0.3
|
|
HD12
|
A:ILE145
|
4.4
|
46.4
|
0.3
|
|
N
|
A:GLU170
|
4.5
|
27.6
|
0.3
|
|
N
|
A:GLU170
|
4.5
|
27.6
|
0.3
|
|
N
|
A:GLU159
|
4.5
|
26.3
|
0.3
|
|
N
|
A:GLU159
|
4.5
|
26.3
|
0.3
|
|
OE1
|
A:GLU170
|
4.5
|
97.4
|
0.3
|
|
OE1
|
A:GLU170
|
4.5
|
97.4
|
0.3
|
|
O
|
A:ARG169
|
4.5
|
33.8
|
0.1
|
|
O
|
A:ARG169
|
4.5
|
33.8
|
0.1
|
|
HG12
|
A:ILE145
|
4.5
|
39.4
|
0.3
|
|
HG12
|
A:ILE145
|
4.5
|
39.4
|
0.3
|
|
HB3
|
A:GLU159
|
4.5
|
40.2
|
0.3
|
|
HB3
|
A:GLU159
|
4.5
|
40.2
|
0.3
|
|
C
|
A:LEU158
|
4.5
|
31.6
|
0.3
|
|
C
|
A:LEU158
|
4.5
|
31.6
|
0.3
|
|
HB3
|
A:GLU159
|
4.5
|
42.0
|
0.1
|
|
HB3
|
A:GLU159
|
4.5
|
42.0
|
0.1
|
|
C
|
A:LEU158
|
4.6
|
27.8
|
0.1
|
|
C
|
A:LEU158
|
4.6
|
27.8
|
0.1
|
|
HG2
|
A:GLN157
|
4.6
|
20.2
|
0.1
|
|
HG2
|
A:GLN157
|
4.6
|
20.2
|
0.1
|
|
CD
|
A:GLU159
|
4.6
|
48.7
|
0.1
|
|
CD
|
A:GLU159
|
4.6
|
48.7
|
0.1
|
|
N
|
A:GLU159
|
4.6
|
28.7
|
0.1
|
|
N
|
A:GLU159
|
4.6
|
28.7
|
0.1
|
|
CG
|
A:GLU170
|
4.6
|
34.1
|
0.1
|
|
CG
|
A:GLU170
|
4.6
|
34.1
|
0.1
|
|
N
|
A:GLU170
|
4.6
|
36.9
|
0.1
|
|
N
|
A:GLU170
|
4.6
|
36.9
|
0.1
|
|
HD11
|
A:ILE145
|
4.6
|
42.2
|
0.1
|
|
HD11
|
A:ILE145
|
4.6
|
42.2
|
0.1
|
|
O
|
A:ARG169
|
4.6
|
30.8
|
0.3
|
|
O
|
A:ARG169
|
4.6
|
30.8
|
0.3
|
|
CD
|
A:GLU170
|
4.6
|
62.0
|
0.3
|
|
CD
|
A:GLU170
|
4.6
|
62.0
|
0.3
|
|
HD11
|
A:ILE145
|
4.7
|
46.4
|
0.3
|
|
HD11
|
A:ILE145
|
4.7
|
46.4
|
0.3
|
|
HB3
|
A:GLU170
|
4.7
|
40.3
|
0.3
|
|
HB3
|
A:GLU170
|
4.7
|
40.3
|
0.3
|
|
CD1
|
A:ILE145
|
4.7
|
38.6
|
0.3
|
|
CD1
|
A:ILE145
|
4.7
|
38.6
|
0.3
|
|
HD12
|
A:ILE145
|
4.7
|
42.2
|
0.1
|
|
HD12
|
A:ILE145
|
4.7
|
42.2
|
0.1
|
|
HG2
|
A:GLU159
|
4.7
|
39.6
|
0.3
|
|
HG2
|
A:GLU159
|
4.7
|
39.6
|
0.3
|
|
C
|
A:ARG169
|
4.7
|
29.5
|
0.1
|
|
C
|
A:ARG169
|
4.7
|
29.5
|
0.1
|
|
C
|
A:ARG169
|
4.7
|
28.3
|
0.3
|
|
C
|
A:ARG169
|
4.7
|
28.3
|
0.3
|
|
OE2
|
A:GLU159
|
4.8
|
40.3
|
0.3
|
|
OE2
|
A:GLU159
|
4.8
|
40.3
|
0.3
|
|
HG2
|
A:GLU159
|
4.8
|
41.9
|
0.1
|
|
HG2
|
A:GLU159
|
4.8
|
41.9
|
0.1
|
|
HG2
|
A:GLU170
|
4.8
|
48.9
|
0.3
|
|
HG2
|
A:GLU170
|
4.8
|
48.9
|
0.3
|
|
CD1
|
A:ILE145
|
4.8
|
35.1
|
0.1
|
|
CD1
|
A:ILE145
|
4.8
|
35.1
|
0.1
|
|
H161
|
A:JOM401
|
4.8
|
26.2
|
0.1
|
|
H161
|
A:JOM401
|
4.8
|
26.2
|
0.1
|
|
CD
|
A:GLU159
|
4.9
|
48.1
|
0.3
|
|
CD
|
A:GLU159
|
4.9
|
48.1
|
0.3
|
|
HB
|
A:ILE145
|
4.9
|
32.5
|
0.1
|
|
HB
|
A:ILE145
|
4.9
|
32.5
|
0.1
|
|
C07
|
A:JOM401
|
4.9
|
28.7
|
0.1
|
|
C07
|
A:JOM401
|
4.9
|
28.6
|
0.1
|
|
HG12
|
A:ILE145
|
4.9
|
42.5
|
0.1
|
|
HG12
|
A:ILE145
|
4.9
|
42.5
|
0.1
|
|
H
|
A:ILE171
|
4.9
|
32.3
|
0.3
|
|
H
|
A:ILE171
|
4.9
|
32.3
|
0.3
|
|
H
|
A:ILE171
|
4.9
|
39.5
|
0.1
|
|
H
|
A:ILE171
|
4.9
|
39.5
|
0.1
|
|
H
|
A:GLU170
|
5.0
|
33.2
|
0.3
|
|
H
|
A:GLU170
|
5.0
|
33.2
|
0.3
|
|
Fluorine binding site 6 out
of 12 in 5qfl
Go back to
Fluorine Binding Sites List in 5qfl
Fluorine binding site 6 out
of 12 in the Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_FMOMB000206A
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 6 of Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_FMOMB000206A within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F401
b:29.2
occ:0.15
|
F04
|
A:JOM401
|
0.0
|
29.2
|
0.1
|
|
F04
|
A:JOM401
|
0.0
|
29.2
|
0.1
|
|
C02
|
A:JOM401
|
1.4
|
37.5
|
0.1
|
|
C02
|
A:JOM401
|
1.4
|
37.5
|
0.1
|
|
F01
|
A:JOM401
|
2.1
|
42.7
|
0.1
|
|
F01
|
A:JOM401
|
2.1
|
42.7
|
0.1
|
|
F03
|
A:JOM401
|
2.2
|
42.3
|
0.1
|
|
F03
|
A:JOM401
|
2.2
|
42.3
|
0.1
|
|
C05
|
A:JOM401
|
2.4
|
29.9
|
0.1
|
|
C05
|
A:JOM401
|
2.4
|
29.9
|
0.1
|
|
H171
|
A:JOM401
|
2.5
|
29.1
|
0.1
|
|
H171
|
A:JOM401
|
2.5
|
29.1
|
0.1
|
|
C17
|
A:JOM401
|
2.8
|
24.2
|
0.1
|
|
C17
|
A:JOM401
|
2.8
|
24.2
|
0.1
|
|
HB2
|
A:GLU159
|
3.0
|
40.2
|
0.3
|
|
HB2
|
A:GLU159
|
3.0
|
40.2
|
0.3
|
|
HB2
|
A:GLU159
|
3.0
|
42.0
|
0.1
|
|
HB2
|
A:GLU159
|
3.0
|
42.0
|
0.1
|
|
HB2
|
A:GLU170
|
3.2
|
40.3
|
0.3
|
|
HB2
|
A:GLU170
|
3.2
|
40.3
|
0.3
|
|
HG13
|
A:ILE145
|
3.2
|
39.4
|
0.3
|
|
HG13
|
A:ILE145
|
3.2
|
39.4
|
0.3
|
|
HG3
|
A:GLU159
|
3.3
|
39.6
|
0.3
|
|
HG3
|
A:GLU159
|
3.3
|
39.6
|
0.3
|
|
HG3
|
A:GLU159
|
3.3
|
41.9
|
0.1
|
|
HG3
|
A:GLU159
|
3.3
|
41.9
|
0.1
|
|
HA
|
A:GLU170
|
3.3
|
38.0
|
0.3
|
|
HA
|
A:GLU170
|
3.3
|
38.0
|
0.3
|
|
HG3
|
A:GLU170
|
3.4
|
48.9
|
0.3
|
|
HG3
|
A:GLU170
|
3.4
|
48.9
|
0.3
|
|
HG13
|
A:ILE145
|
3.4
|
42.5
|
0.1
|
|
HG13
|
A:ILE145
|
3.4
|
42.5
|
0.1
|
|
HB2
|
A:GLU170
|
3.5
|
43.8
|
0.1
|
|
HB2
|
A:GLU170
|
3.5
|
43.8
|
0.1
|
|
HA
|
A:GLU159
|
3.5
|
40.1
|
0.1
|
|
HA
|
A:GLU159
|
3.5
|
40.1
|
0.1
|
|
HA
|
A:GLU170
|
3.5
|
43.3
|
0.1
|
|
HA
|
A:GLU170
|
3.5
|
43.3
|
0.1
|
|
HA
|
A:GLU159
|
3.5
|
38.5
|
0.3
|
|
HA
|
A:GLU159
|
3.5
|
38.5
|
0.3
|
|
CB
|
A:GLU159
|
3.7
|
33.5
|
0.3
|
|
CB
|
A:GLU159
|
3.7
|
33.5
|
0.3
|
|
CB
|
A:GLU159
|
3.7
|
35.0
|
0.1
|
|
CB
|
A:GLU159
|
3.7
|
35.0
|
0.1
|
|
C06
|
A:JOM401
|
3.7
|
35.9
|
0.1
|
|
C06
|
A:JOM401
|
3.7
|
35.9
|
0.1
|
|
CB
|
A:GLU170
|
3.8
|
33.6
|
0.3
|
|
CB
|
A:GLU170
|
3.8
|
33.6
|
0.3
|
|
CG
|
A:GLU159
|
3.9
|
34.9
|
0.1
|
|
CG
|
A:GLU159
|
3.9
|
34.9
|
0.1
|
|
CG
|
A:GLU159
|
4.0
|
33.0
|
0.3
|
|
CG
|
A:GLU159
|
4.0
|
33.0
|
0.3
|
|
CA
|
A:GLU170
|
4.0
|
31.7
|
0.3
|
|
CA
|
A:GLU170
|
4.0
|
31.7
|
0.3
|
|
CG
|
A:GLU170
|
4.0
|
40.8
|
0.3
|
|
CG
|
A:GLU170
|
4.0
|
40.8
|
0.3
|
|
O
|
A:LEU158
|
4.0
|
33.5
|
0.1
|
|
O
|
A:LEU158
|
4.0
|
33.5
|
0.1
|
|
O
|
A:LEU158
|
4.0
|
28.2
|
0.3
|
|
O
|
A:LEU158
|
4.0
|
28.2
|
0.3
|
|
HG3
|
A:GLU170
|
4.0
|
41.0
|
0.1
|
|
HG3
|
A:GLU170
|
4.0
|
41.0
|
0.1
|
|
CA
|
A:GLU159
|
4.0
|
32.0
|
0.3
|
|
CA
|
A:GLU159
|
4.0
|
32.0
|
0.3
|
|
H061
|
A:JOM401
|
4.1
|
43.1
|
0.1
|
|
H061
|
A:JOM401
|
4.1
|
43.1
|
0.1
|
|
CA
|
A:GLU159
|
4.1
|
33.4
|
0.1
|
|
CA
|
A:GLU159
|
4.1
|
33.4
|
0.1
|
|
CG1
|
A:ILE145
|
4.2
|
32.9
|
0.3
|
|
CG1
|
A:ILE145
|
4.2
|
32.9
|
0.3
|
|
CB
|
A:GLU170
|
4.2
|
36.5
|
0.1
|
|
CB
|
A:GLU170
|
4.2
|
36.5
|
0.1
|
|
OE2
|
A:GLU159
|
4.2
|
36.0
|
0.1
|
|
OE2
|
A:GLU159
|
4.2
|
36.0
|
0.1
|
|
CA
|
A:GLU170
|
4.2
|
36.1
|
0.1
|
|
CA
|
A:GLU170
|
4.2
|
36.1
|
0.1
|
|
HG22
|
A:ILE145
|
4.2
|
38.4
|
0.1
|
|
HG22
|
A:ILE145
|
4.2
|
38.4
|
0.1
|
|
C16
|
A:JOM401
|
4.2
|
21.8
|
0.1
|
|
C16
|
A:JOM401
|
4.2
|
21.8
|
0.1
|
|
O
|
A:HOH519
|
4.3
|
56.1
|
1.0
|
|
HG22
|
A:ILE145
|
4.4
|
42.1
|
0.3
|
|
HG22
|
A:ILE145
|
4.4
|
42.1
|
0.3
|
|
CG1
|
A:ILE145
|
4.4
|
35.4
|
0.1
|
|
CG1
|
A:ILE145
|
4.4
|
35.4
|
0.1
|
|
HD12
|
A:ILE145
|
4.4
|
46.4
|
0.3
|
|
HD12
|
A:ILE145
|
4.4
|
46.4
|
0.3
|
|
N
|
A:GLU170
|
4.5
|
27.6
|
0.3
|
|
N
|
A:GLU170
|
4.5
|
27.6
|
0.3
|
|
N
|
A:GLU159
|
4.5
|
26.3
|
0.3
|
|
N
|
A:GLU159
|
4.5
|
26.3
|
0.3
|
|
OE1
|
A:GLU170
|
4.5
|
97.4
|
0.3
|
|
OE1
|
A:GLU170
|
4.5
|
97.4
|
0.3
|
|
O
|
A:ARG169
|
4.5
|
33.8
|
0.1
|
|
O
|
A:ARG169
|
4.5
|
33.8
|
0.1
|
|
HG12
|
A:ILE145
|
4.5
|
39.4
|
0.3
|
|
HG12
|
A:ILE145
|
4.5
|
39.4
|
0.3
|
|
HB3
|
A:GLU159
|
4.5
|
40.2
|
0.3
|
|
HB3
|
A:GLU159
|
4.5
|
40.2
|
0.3
|
|
C
|
A:LEU158
|
4.5
|
31.6
|
0.3
|
|
C
|
A:LEU158
|
4.5
|
31.6
|
0.3
|
|
HB3
|
A:GLU159
|
4.5
|
42.0
|
0.1
|
|
HB3
|
A:GLU159
|
4.5
|
42.0
|
0.1
|
|
C
|
A:LEU158
|
4.6
|
27.8
|
0.1
|
|
C
|
A:LEU158
|
4.6
|
27.8
|
0.1
|
|
HG2
|
A:GLN157
|
4.6
|
20.2
|
0.1
|
|
HG2
|
A:GLN157
|
4.6
|
20.2
|
0.1
|
|
CD
|
A:GLU159
|
4.6
|
48.7
|
0.1
|
|
CD
|
A:GLU159
|
4.6
|
48.7
|
0.1
|
|
N
|
A:GLU159
|
4.6
|
28.7
|
0.1
|
|
N
|
A:GLU159
|
4.6
|
28.7
|
0.1
|
|
CG
|
A:GLU170
|
4.6
|
34.1
|
0.1
|
|
CG
|
A:GLU170
|
4.6
|
34.1
|
0.1
|
|
N
|
A:GLU170
|
4.6
|
36.9
|
0.1
|
|
N
|
A:GLU170
|
4.6
|
36.9
|
0.1
|
|
HD11
|
A:ILE145
|
4.6
|
42.2
|
0.1
|
|
HD11
|
A:ILE145
|
4.6
|
42.2
|
0.1
|
|
O
|
A:ARG169
|
4.6
|
30.8
|
0.3
|
|
O
|
A:ARG169
|
4.6
|
30.8
|
0.3
|
|
CD
|
A:GLU170
|
4.6
|
62.0
|
0.3
|
|
CD
|
A:GLU170
|
4.6
|
62.0
|
0.3
|
|
HD11
|
A:ILE145
|
4.7
|
46.4
|
0.3
|
|
HD11
|
A:ILE145
|
4.7
|
46.4
|
0.3
|
|
HB3
|
A:GLU170
|
4.7
|
40.3
|
0.3
|
|
HB3
|
A:GLU170
|
4.7
|
40.3
|
0.3
|
|
CD1
|
A:ILE145
|
4.7
|
38.6
|
0.3
|
|
CD1
|
A:ILE145
|
4.7
|
38.6
|
0.3
|
|
HD12
|
A:ILE145
|
4.7
|
42.2
|
0.1
|
|
HD12
|
A:ILE145
|
4.7
|
42.2
|
0.1
|
|
HG2
|
A:GLU159
|
4.7
|
39.6
|
0.3
|
|
HG2
|
A:GLU159
|
4.7
|
39.6
|
0.3
|
|
C
|
A:ARG169
|
4.7
|
29.5
|
0.1
|
|
C
|
A:ARG169
|
4.7
|
29.5
|
0.1
|
|
C
|
A:ARG169
|
4.7
|
28.3
|
0.3
|
|
C
|
A:ARG169
|
4.7
|
28.3
|
0.3
|
|
OE2
|
A:GLU159
|
4.8
|
40.3
|
0.3
|
|
OE2
|
A:GLU159
|
4.8
|
40.3
|
0.3
|
|
HG2
|
A:GLU159
|
4.8
|
41.9
|
0.1
|
|
HG2
|
A:GLU159
|
4.8
|
41.9
|
0.1
|
|
HG2
|
A:GLU170
|
4.8
|
48.9
|
0.3
|
|
HG2
|
A:GLU170
|
4.8
|
48.9
|
0.3
|
|
CD1
|
A:ILE145
|
4.8
|
35.1
|
0.1
|
|
CD1
|
A:ILE145
|
4.8
|
35.1
|
0.1
|
|
H161
|
A:JOM401
|
4.8
|
26.2
|
0.1
|
|
H161
|
A:JOM401
|
4.8
|
26.2
|
0.1
|
|
CD
|
A:GLU159
|
4.9
|
48.1
|
0.3
|
|
CD
|
A:GLU159
|
4.9
|
48.1
|
0.3
|
|
HB
|
A:ILE145
|
4.9
|
32.5
|
0.1
|
|
HB
|
A:ILE145
|
4.9
|
32.5
|
0.1
|
|
C07
|
A:JOM401
|
4.9
|
28.7
|
0.1
|
|
C07
|
A:JOM401
|
4.9
|
28.6
|
0.1
|
|
HG12
|
A:ILE145
|
4.9
|
42.5
|
0.1
|
|
HG12
|
A:ILE145
|
4.9
|
42.5
|
0.1
|
|
H
|
A:ILE171
|
4.9
|
32.3
|
0.3
|
|
H
|
A:ILE171
|
4.9
|
32.3
|
0.3
|
|
H
|
A:ILE171
|
4.9
|
39.5
|
0.1
|
|
H
|
A:ILE171
|
4.9
|
39.5
|
0.1
|
|
H
|
A:GLU170
|
5.0
|
33.2
|
0.3
|
|
H
|
A:GLU170
|
5.0
|
33.2
|
0.3
|
|
Fluorine binding site 7 out
of 12 in 5qfl
Go back to
Fluorine Binding Sites List in 5qfl
Fluorine binding site 7 out
of 12 in the Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_FMOMB000206A
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 7 of Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_FMOMB000206A within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F402
b:51.7
occ:0.15
|
F01
|
A:JOM402
|
0.0
|
51.7
|
0.1
|
|
F01
|
A:JOM402
|
0.0
|
51.7
|
0.1
|
|
C02
|
A:JOM402
|
1.2
|
59.4
|
0.1
|
|
C02
|
A:JOM402
|
1.2
|
59.4
|
0.1
|
|
F04
|
A:JOM402
|
1.8
|
47.0
|
0.1
|
|
F04
|
A:JOM402
|
1.8
|
47.0
|
0.1
|
|
F03
|
A:JOM402
|
1.9
|
51.6
|
0.1
|
|
F03
|
A:JOM402
|
1.9
|
51.6
|
0.1
|
|
OD2
|
A:ASP48
|
2.2
|
75.4
|
0.3
|
|
OD2
|
A:ASP48
|
2.2
|
75.4
|
0.3
|
|
C05
|
A:JOM402
|
2.3
|
31.8
|
0.1
|
|
C05
|
A:JOM402
|
2.3
|
31.8
|
0.1
|
|
C17
|
A:JOM402
|
3.1
|
27.0
|
0.1
|
|
C17
|
A:JOM402
|
3.1
|
27.0
|
0.1
|
|
H171
|
A:JOM402
|
3.2
|
32.4
|
0.1
|
|
H171
|
A:JOM402
|
3.2
|
32.4
|
0.1
|
|
C06
|
A:JOM402
|
3.2
|
25.9
|
0.1
|
|
C06
|
A:JOM402
|
3.2
|
25.9
|
0.1
|
|
H061
|
A:JOM402
|
3.3
|
31.1
|
0.1
|
|
H061
|
A:JOM402
|
3.3
|
31.1
|
0.1
|
|
CG
|
A:ASP48
|
3.3
|
48.3
|
0.3
|
|
CG
|
A:ASP48
|
3.3
|
48.3
|
0.3
|
|
OD1
|
A:ASP48
|
3.7
|
60.6
|
0.3
|
|
OD1
|
A:ASP48
|
3.7
|
60.6
|
0.3
|
|
HB2
|
A:ASP48
|
4.0
|
48.6
|
0.1
|
|
HB2
|
A:ASP48
|
4.0
|
48.6
|
0.1
|
|
C07
|
A:JOM402
|
4.4
|
27.4
|
0.1
|
|
C07
|
A:JOM402
|
4.4
|
27.4
|
0.1
|
|
C16
|
A:JOM402
|
4.4
|
32.5
|
0.1
|
|
C16
|
A:JOM402
|
4.4
|
32.5
|
0.1
|
|
CB
|
A:ASP48
|
4.6
|
39.1
|
0.3
|
|
CB
|
A:ASP48
|
4.6
|
39.1
|
0.3
|
|
HB2
|
A:ASP48
|
4.6
|
46.9
|
0.3
|
|
HB2
|
A:ASP48
|
4.6
|
46.9
|
0.3
|
|
HG23
|
A:VAL49
|
4.8
|
45.1
|
1.0
|
|
CB
|
A:ASP48
|
4.9
|
40.5
|
0.1
|
|
CB
|
A:ASP48
|
4.9
|
40.5
|
0.1
|
|
HB3
|
A:ASP48
|
4.9
|
46.9
|
0.3
|
|
HB3
|
A:ASP48
|
4.9
|
46.9
|
0.3
|
|
HB3
|
A:ASP48
|
5.0
|
48.6
|
0.1
|
|
HB3
|
A:ASP48
|
5.0
|
48.6
|
0.1
|
|
C08
|
A:JOM402
|
5.0
|
30.8
|
0.1
|
|
C08
|
A:JOM402
|
5.0
|
30.8
|
0.1
|
|
Fluorine binding site 8 out
of 12 in 5qfl
Go back to
Fluorine Binding Sites List in 5qfl
Fluorine binding site 8 out
of 12 in the Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_FMOMB000206A
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 8 of Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_FMOMB000206A within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F402
b:51.7
occ:0.15
|
F01
|
A:JOM402
|
0.0
|
51.7
|
0.1
|
|
F01
|
A:JOM402
|
0.0
|
51.7
|
0.1
|
|
C02
|
A:JOM402
|
1.2
|
59.4
|
0.1
|
|
C02
|
A:JOM402
|
1.2
|
59.4
|
0.1
|
|
F04
|
A:JOM402
|
1.8
|
47.0
|
0.1
|
|
F04
|
A:JOM402
|
1.8
|
47.0
|
0.1
|
|
F03
|
A:JOM402
|
1.9
|
51.6
|
0.1
|
|
F03
|
A:JOM402
|
1.9
|
51.6
|
0.1
|
|
OD2
|
A:ASP48
|
2.2
|
75.4
|
0.3
|
|
OD2
|
A:ASP48
|
2.2
|
75.4
|
0.3
|
|
C05
|
A:JOM402
|
2.3
|
31.8
|
0.1
|
|
C05
|
A:JOM402
|
2.3
|
31.8
|
0.1
|
|
C17
|
A:JOM402
|
3.1
|
27.0
|
0.1
|
|
C17
|
A:JOM402
|
3.1
|
27.0
|
0.1
|
|
H171
|
A:JOM402
|
3.2
|
32.4
|
0.1
|
|
H171
|
A:JOM402
|
3.2
|
32.4
|
0.1
|
|
C06
|
A:JOM402
|
3.2
|
25.9
|
0.1
|
|
C06
|
A:JOM402
|
3.2
|
25.9
|
0.1
|
|
H061
|
A:JOM402
|
3.3
|
31.1
|
0.1
|
|
H061
|
A:JOM402
|
3.3
|
31.1
|
0.1
|
|
CG
|
A:ASP48
|
3.3
|
48.3
|
0.3
|
|
CG
|
A:ASP48
|
3.3
|
48.3
|
0.3
|
|
OD1
|
A:ASP48
|
3.7
|
60.6
|
0.3
|
|
OD1
|
A:ASP48
|
3.7
|
60.6
|
0.3
|
|
HB2
|
A:ASP48
|
4.0
|
48.6
|
0.1
|
|
HB2
|
A:ASP48
|
4.0
|
48.6
|
0.1
|
|
C07
|
A:JOM402
|
4.4
|
27.4
|
0.1
|
|
C07
|
A:JOM402
|
4.4
|
27.4
|
0.1
|
|
C16
|
A:JOM402
|
4.4
|
32.5
|
0.1
|
|
C16
|
A:JOM402
|
4.4
|
32.5
|
0.1
|
|
CB
|
A:ASP48
|
4.6
|
39.1
|
0.3
|
|
CB
|
A:ASP48
|
4.6
|
39.1
|
0.3
|
|
HB2
|
A:ASP48
|
4.6
|
46.9
|
0.3
|
|
HB2
|
A:ASP48
|
4.6
|
46.9
|
0.3
|
|
HG23
|
A:VAL49
|
4.8
|
45.1
|
1.0
|
|
CB
|
A:ASP48
|
4.9
|
40.5
|
0.1
|
|
CB
|
A:ASP48
|
4.9
|
40.5
|
0.1
|
|
HB3
|
A:ASP48
|
4.9
|
46.9
|
0.3
|
|
HB3
|
A:ASP48
|
4.9
|
46.9
|
0.3
|
|
HB3
|
A:ASP48
|
5.0
|
48.6
|
0.1
|
|
HB3
|
A:ASP48
|
5.0
|
48.6
|
0.1
|
|
C08
|
A:JOM402
|
5.0
|
30.8
|
0.1
|
|
C08
|
A:JOM402
|
5.0
|
30.8
|
0.1
|
|
Fluorine binding site 9 out
of 12 in 5qfl
Go back to
Fluorine Binding Sites List in 5qfl
Fluorine binding site 9 out
of 12 in the Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_FMOMB000206A
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 9 of Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_FMOMB000206A within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F402
b:51.6
occ:0.15
|
F03
|
A:JOM402
|
0.0
|
51.6
|
0.1
|
|
F03
|
A:JOM402
|
0.0
|
51.6
|
0.1
|
|
C02
|
A:JOM402
|
1.2
|
59.4
|
0.1
|
|
C02
|
A:JOM402
|
1.2
|
59.4
|
0.1
|
|
OD2
|
A:ASP48
|
1.6
|
75.4
|
0.3
|
|
OD2
|
A:ASP48
|
1.6
|
75.4
|
0.3
|
|
F01
|
A:JOM402
|
1.9
|
51.7
|
0.1
|
|
F01
|
A:JOM402
|
1.9
|
51.7
|
0.1
|
|
F04
|
A:JOM402
|
1.9
|
47.0
|
0.1
|
|
F04
|
A:JOM402
|
1.9
|
47.0
|
0.1
|
|
CG
|
A:ASP48
|
2.0
|
48.3
|
0.3
|
|
CG
|
A:ASP48
|
2.0
|
48.3
|
0.3
|
|
OD1
|
A:ASP48
|
2.1
|
60.6
|
0.3
|
|
OD1
|
A:ASP48
|
2.1
|
60.6
|
0.3
|
|
C05
|
A:JOM402
|
2.3
|
31.8
|
0.1
|
|
C05
|
A:JOM402
|
2.3
|
31.8
|
0.1
|
|
H061
|
A:JOM402
|
2.4
|
31.1
|
0.1
|
|
H061
|
A:JOM402
|
2.4
|
31.1
|
0.1
|
|
C06
|
A:JOM402
|
2.7
|
25.9
|
0.1
|
|
C06
|
A:JOM402
|
2.7
|
25.9
|
0.1
|
|
HB2
|
A:ASP48
|
2.8
|
48.6
|
0.1
|
|
HB2
|
A:ASP48
|
2.8
|
48.6
|
0.1
|
|
HG23
|
A:VAL49
|
3.1
|
45.1
|
1.0
|
|
CB
|
A:ASP48
|
3.5
|
39.1
|
0.3
|
|
CB
|
A:ASP48
|
3.5
|
39.1
|
0.3
|
|
C17
|
A:JOM402
|
3.5
|
27.0
|
0.1
|
|
C17
|
A:JOM402
|
3.5
|
27.0
|
0.1
|
|
HB3
|
A:TYR46
|
3.7
|
33.5
|
0.3
|
|
HB3
|
A:TYR46
|
3.7
|
33.5
|
0.3
|
|
HB2
|
A:ASP48
|
3.7
|
46.9
|
0.3
|
|
HB2
|
A:ASP48
|
3.7
|
46.9
|
0.3
|
|
CB
|
A:ASP48
|
3.8
|
40.5
|
0.1
|
|
CB
|
A:ASP48
|
3.8
|
40.5
|
0.1
|
|
HB3
|
A:TYR46
|
3.8
|
36.2
|
0.1
|
|
HB3
|
A:TYR46
|
3.8
|
36.2
|
0.1
|
|
H171
|
A:JOM402
|
3.9
|
32.4
|
0.1
|
|
H171
|
A:JOM402
|
3.9
|
32.4
|
0.1
|
|
CG2
|
A:VAL49
|
3.9
|
37.6
|
1.0
|
|
HG21
|
A:VAL49
|
4.0
|
45.1
|
1.0
|
|
HB3
|
A:ASP48
|
4.0
|
46.9
|
0.3
|
|
HB3
|
A:ASP48
|
4.0
|
46.9
|
0.3
|
|
HB3
|
A:ASP48
|
4.0
|
48.6
|
0.1
|
|
HB3
|
A:ASP48
|
4.0
|
48.6
|
0.1
|
|
C07
|
A:JOM402
|
4.1
|
27.4
|
0.1
|
|
C07
|
A:JOM402
|
4.1
|
27.4
|
0.1
|
|
H
|
A:ASP48
|
4.1
|
35.1
|
0.3
|
|
H
|
A:ASP48
|
4.1
|
35.1
|
0.3
|
|
HG22
|
A:VAL49
|
4.1
|
45.1
|
1.0
|
|
H
|
A:ASP48
|
4.2
|
37.0
|
0.1
|
|
H
|
A:ASP48
|
4.2
|
37.0
|
0.1
|
|
C
|
A:ASP48
|
4.4
|
37.7
|
0.3
|
|
C
|
A:ASP48
|
4.4
|
37.7
|
0.3
|
|
CA
|
A:ASP48
|
4.4
|
43.0
|
0.3
|
|
CA
|
A:ASP48
|
4.4
|
43.0
|
0.3
|
|
CA
|
A:ASP48
|
4.5
|
42.9
|
0.1
|
|
CA
|
A:ASP48
|
4.5
|
42.9
|
0.1
|
|
O
|
A:ASP48
|
4.5
|
30.0
|
0.3
|
|
O
|
A:ASP48
|
4.5
|
30.0
|
0.3
|
|
C
|
A:ASP48
|
4.5
|
39.6
|
0.1
|
|
C
|
A:ASP48
|
4.5
|
39.6
|
0.1
|
|
OD2
|
A:ASP48
|
4.5
|
42.8
|
0.1
|
|
OD2
|
A:ASP48
|
4.5
|
42.8
|
0.1
|
|
CB
|
A:TYR46
|
4.6
|
27.9
|
0.3
|
|
CB
|
A:TYR46
|
4.6
|
27.9
|
0.3
|
|
HB2
|
A:TYR46
|
4.6
|
36.2
|
0.1
|
|
HB2
|
A:TYR46
|
4.6
|
36.2
|
0.1
|
|
HB2
|
A:TYR46
|
4.6
|
33.5
|
0.3
|
|
HB2
|
A:TYR46
|
4.6
|
33.5
|
0.3
|
|
CB
|
A:TYR46
|
4.6
|
30.2
|
0.1
|
|
CB
|
A:TYR46
|
4.6
|
30.2
|
0.1
|
|
N
|
A:ASP48
|
4.6
|
29.2
|
0.3
|
|
N
|
A:ASP48
|
4.6
|
29.2
|
0.3
|
|
C16
|
A:JOM402
|
4.7
|
32.5
|
0.1
|
|
C16
|
A:JOM402
|
4.7
|
32.5
|
0.1
|
|
CG
|
A:ASP48
|
4.7
|
43.8
|
0.1
|
|
CG
|
A:ASP48
|
4.7
|
43.8
|
0.1
|
|
H071
|
A:JOM402
|
4.7
|
32.9
|
0.1
|
|
H071
|
A:JOM402
|
4.7
|
32.9
|
0.1
|
|
N
|
A:ASP48
|
4.7
|
30.8
|
0.1
|
|
N
|
A:ASP48
|
4.7
|
30.8
|
0.1
|
|
N
|
A:VAL49
|
4.8
|
27.3
|
1.0
|
|
H
|
A:VAL49
|
4.8
|
32.8
|
1.0
|
|
O
|
A:ASP48
|
4.9
|
34.8
|
0.1
|
|
O
|
A:ASP48
|
4.9
|
34.8
|
0.1
|
|
HD1
|
A:TYR46
|
4.9
|
50.0
|
0.1
|
|
HD1
|
A:TYR46
|
4.9
|
50.0
|
0.1
|
|
C08
|
A:JOM402
|
5.0
|
30.8
|
0.1
|
|
C08
|
A:JOM402
|
5.0
|
30.8
|
0.1
|
|
Fluorine binding site 10 out
of 12 in 5qfl
Go back to
Fluorine Binding Sites List in 5qfl
Fluorine binding site 10 out
of 12 in the Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_FMOMB000206A
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 10 of Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_FMOMB000206A within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F402
b:51.6
occ:0.15
|
F03
|
A:JOM402
|
0.0
|
51.6
|
0.1
|
|
F03
|
A:JOM402
|
0.0
|
51.6
|
0.1
|
|
C02
|
A:JOM402
|
1.2
|
59.4
|
0.1
|
|
C02
|
A:JOM402
|
1.2
|
59.4
|
0.1
|
|
OD2
|
A:ASP48
|
1.6
|
75.4
|
0.3
|
|
OD2
|
A:ASP48
|
1.6
|
75.4
|
0.3
|
|
F01
|
A:JOM402
|
1.9
|
51.7
|
0.1
|
|
F01
|
A:JOM402
|
1.9
|
51.7
|
0.1
|
|
F04
|
A:JOM402
|
1.9
|
47.0
|
0.1
|
|
F04
|
A:JOM402
|
1.9
|
47.0
|
0.1
|
|
CG
|
A:ASP48
|
2.0
|
48.3
|
0.3
|
|
CG
|
A:ASP48
|
2.0
|
48.3
|
0.3
|
|
OD1
|
A:ASP48
|
2.1
|
60.6
|
0.3
|
|
OD1
|
A:ASP48
|
2.1
|
60.6
|
0.3
|
|
C05
|
A:JOM402
|
2.3
|
31.8
|
0.1
|
|
C05
|
A:JOM402
|
2.3
|
31.8
|
0.1
|
|
H061
|
A:JOM402
|
2.4
|
31.1
|
0.1
|
|
H061
|
A:JOM402
|
2.4
|
31.1
|
0.1
|
|
C06
|
A:JOM402
|
2.7
|
25.9
|
0.1
|
|
C06
|
A:JOM402
|
2.7
|
25.9
|
0.1
|
|
HB2
|
A:ASP48
|
2.8
|
48.6
|
0.1
|
|
HB2
|
A:ASP48
|
2.8
|
48.6
|
0.1
|
|
HG23
|
A:VAL49
|
3.1
|
45.1
|
1.0
|
|
CB
|
A:ASP48
|
3.5
|
39.1
|
0.3
|
|
CB
|
A:ASP48
|
3.5
|
39.1
|
0.3
|
|
C17
|
A:JOM402
|
3.5
|
27.0
|
0.1
|
|
C17
|
A:JOM402
|
3.5
|
27.0
|
0.1
|
|
HB3
|
A:TYR46
|
3.7
|
33.5
|
0.3
|
|
HB3
|
A:TYR46
|
3.7
|
33.5
|
0.3
|
|
HB2
|
A:ASP48
|
3.7
|
46.9
|
0.3
|
|
HB2
|
A:ASP48
|
3.7
|
46.9
|
0.3
|
|
CB
|
A:ASP48
|
3.8
|
40.5
|
0.1
|
|
CB
|
A:ASP48
|
3.8
|
40.5
|
0.1
|
|
HB3
|
A:TYR46
|
3.8
|
36.2
|
0.1
|
|
HB3
|
A:TYR46
|
3.8
|
36.2
|
0.1
|
|
H171
|
A:JOM402
|
3.9
|
32.4
|
0.1
|
|
H171
|
A:JOM402
|
3.9
|
32.4
|
0.1
|
|
CG2
|
A:VAL49
|
3.9
|
37.6
|
1.0
|
|
HG21
|
A:VAL49
|
4.0
|
45.1
|
1.0
|
|
HB3
|
A:ASP48
|
4.0
|
46.9
|
0.3
|
|
HB3
|
A:ASP48
|
4.0
|
46.9
|
0.3
|
|
HB3
|
A:ASP48
|
4.0
|
48.6
|
0.1
|
|
HB3
|
A:ASP48
|
4.0
|
48.6
|
0.1
|
|
C07
|
A:JOM402
|
4.1
|
27.4
|
0.1
|
|
C07
|
A:JOM402
|
4.1
|
27.4
|
0.1
|
|
H
|
A:ASP48
|
4.1
|
35.1
|
0.3
|
|
H
|
A:ASP48
|
4.1
|
35.1
|
0.3
|
|
HG22
|
A:VAL49
|
4.1
|
45.1
|
1.0
|
|
H
|
A:ASP48
|
4.2
|
37.0
|
0.1
|
|
H
|
A:ASP48
|
4.2
|
37.0
|
0.1
|
|
C
|
A:ASP48
|
4.4
|
37.7
|
0.3
|
|
C
|
A:ASP48
|
4.4
|
37.7
|
0.3
|
|
CA
|
A:ASP48
|
4.4
|
43.0
|
0.3
|
|
CA
|
A:ASP48
|
4.4
|
43.0
|
0.3
|
|
CA
|
A:ASP48
|
4.5
|
42.9
|
0.1
|
|
CA
|
A:ASP48
|
4.5
|
42.9
|
0.1
|
|
O
|
A:ASP48
|
4.5
|
30.0
|
0.3
|
|
O
|
A:ASP48
|
4.5
|
30.0
|
0.3
|
|
C
|
A:ASP48
|
4.5
|
39.6
|
0.1
|
|
C
|
A:ASP48
|
4.5
|
39.6
|
0.1
|
|
OD2
|
A:ASP48
|
4.5
|
42.8
|
0.1
|
|
OD2
|
A:ASP48
|
4.5
|
42.8
|
0.1
|
|
CB
|
A:TYR46
|
4.6
|
27.9
|
0.3
|
|
CB
|
A:TYR46
|
4.6
|
27.9
|
0.3
|
|
HB2
|
A:TYR46
|
4.6
|
36.2
|
0.1
|
|
HB2
|
A:TYR46
|
4.6
|
36.2
|
0.1
|
|
HB2
|
A:TYR46
|
4.6
|
33.5
|
0.3
|
|
HB2
|
A:TYR46
|
4.6
|
33.5
|
0.3
|
|
CB
|
A:TYR46
|
4.6
|
30.2
|
0.1
|
|
CB
|
A:TYR46
|
4.6
|
30.2
|
0.1
|
|
N
|
A:ASP48
|
4.6
|
29.2
|
0.3
|
|
N
|
A:ASP48
|
4.6
|
29.2
|
0.3
|
|
C16
|
A:JOM402
|
4.7
|
32.5
|
0.1
|
|
C16
|
A:JOM402
|
4.7
|
32.5
|
0.1
|
|
CG
|
A:ASP48
|
4.7
|
43.8
|
0.1
|
|
CG
|
A:ASP48
|
4.7
|
43.8
|
0.1
|
|
H071
|
A:JOM402
|
4.7
|
32.9
|
0.1
|
|
H071
|
A:JOM402
|
4.7
|
32.9
|
0.1
|
|
N
|
A:ASP48
|
4.7
|
30.8
|
0.1
|
|
N
|
A:ASP48
|
4.7
|
30.8
|
0.1
|
|
N
|
A:VAL49
|
4.8
|
27.3
|
1.0
|
|
H
|
A:VAL49
|
4.8
|
32.8
|
1.0
|
|
O
|
A:ASP48
|
4.9
|
34.8
|
0.1
|
|
O
|
A:ASP48
|
4.9
|
34.8
|
0.1
|
|
HD1
|
A:TYR46
|
4.9
|
50.0
|
0.1
|
|
HD1
|
A:TYR46
|
4.9
|
50.0
|
0.1
|
|
C08
|
A:JOM402
|
5.0
|
30.8
|
0.1
|
|
C08
|
A:JOM402
|
5.0
|
30.8
|
0.1
|
|
Reference:
D.A.Keedy,
Z.B.Hill,
J.T.Biel,
E.Kang,
T.J.Rettenmaier,
J.Brandao-Neto,
N.M.Pearce,
F.Von Delft,
J.A.Wells,
J.S.Fraser.
An Expanded Allosteric Network in PTP1B By Multitemperature Crystallography, Fragment Screening, and Covalent Tethering. Elife V. 7 2018.
ISSN: ESSN 2050-084X
PubMed: 29877794
DOI: 10.7554/ELIFE.36307
Page generated: Sun Dec 13 12:31:49 2020
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